4-cyclopentyl-3-(2,2-dimethylcyclopropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 522100
• 分子式: C12H19N3O
• 平均质量: 221.29876
• 单一同位素质量: 221.15281224
• SMILES: c1(n(c(=O)[nH]n1)C1CCCC1)C1C(C1)(C)C
• Canonical SMILES: O=c1[nH]nc(n1C1CCCC1)C1CC1(C)C
• InChI: InChI=1S/C12H19N3O/c1-12(2)7-9(12)10-13-14-11(16)15(10)8-5-3-4-6-8/h8-9H,3-7H2,1-2H3,(H,14,16)
• InChIKey: OFOCHUNYLMYIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-(2,2-dimethylcyclopropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclopentyl-5-(2,2-dimethylcyclopropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-cyclopentyl-5-(2,2-dimethylcyclopropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.5007
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.385378
• LogD (pH = 7.4): 2.3850636
• Log P: 2.385382
• 摩尔折射率: 60.8984 cm^3
• 极化性: 23.727413 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.6
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2